[gmx-users] FEP w/ PME inner loops

David L. Bostick dbostick at physics.unc.edu
Mon Aug 8 18:54:33 CEST 2005


Berk instructed me awhile ago that the free-energy innerloops that allow
for outputting dV/d(lambda) that includes the PME contribution can be found
in the CVS code of 2004/11/01.  I would like to check out this version of
the code, but I am only familiar with the regular checkout procedure of the
latest CVS code as outlined on the web page.  Could someone instruct me on
how to check out a version from a specific date? Forgive me if instructions
are actually on the web site ... if they are, I somehow missed them.

Also, given that these innerloops were discontinued in the code, there must
have been some problem with them.  Is there any reason for caution when
doing FEP with this version? I would be appreciative of any advice in using
this code.

Thanks in advance,

David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

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